[(2S)-2-hydroxybut-3-enyl]-(4-methylphenyl)-(phenylmethoxycarbonylamino)sulfanium

C19H22NO3S+ — CID 102520591

IUPAC[(2S)-2-hydroxybut-3-enyl]-(4-methylphenyl)-(phenylmethoxycarbonylamino)sulfanium
SMILESC=C[C@H](O)C[S+](NC(=O)OCc1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C19H21NO3S/c1-3-17(21)14-24(18-11-9-15(2)10-12-18)20-19(22)23-13-16-7-5-4-6-8-16/h3-12,17,21H,1,13-14H2,2H3/p+1/t17-,24?/m0/s1
InChIKeyPXKQARMJNCQCSK-KEJDIYNNSA-O
MW344.46 g/mol
LogP3.36
Rot. Bonds7

About [(2S)-2-hydroxybut-3-enyl]-(4-methylphenyl)-(phenylmethoxycarbonylamino)sulfanium

[(2S)-2-hydroxybut-3-enyl]-(4-methylphenyl)-(phenylmethoxycarbonylamino)sulfanium (PubChem CID 102520591) has the molecular formula C19H22NO3S+ and a molecular weight of 344.46 g/mol. Its IUPAC name is [(2S)-2-hydroxybut-3-enyl]-(4-methylphenyl)-(phenylmethoxycarbonylamino)sulfanium.

Molecular Properties

Compound Name[(2S)-2-hydroxybut-3-enyl]-(4-methylphenyl)-(phenylmethoxycarbonylamino)sulfanium
PubChem CID102520591
Molecular FormulaC19H22NO3S+
Molecular Weight344.46 g/mol
Exact Mass344.13
IUPAC Name[(2S)-2-hydroxybut-3-enyl]-(4-methylphenyl)-(phenylmethoxycarbonylamino)sulfanium
SMILESC=C[C@H](O)C[S+](NC(=O)OCc1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C19H21NO3S/c1-3-17(21)14-24(18-11-9-15(2)10-12-18)20-19(22)23-13-16-7-5-4-6-8-16/h3-12,17,21H,1,13-14H2,2H3/p+1/t17-,24?/m0/s1
InChIKeyPXKQARMJNCQCSK-KEJDIYNNSA-O
XLogP3.36
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzyl (3R)-3-hydroxypent-4-enoate
CID 101049169
benzyl (3S)-3-hydroxypent-4-enoate
CID 141136678
benzyl N-[(3S)-3-hydroxypent-4-enyl]carbamate
CID 11042699
benzyl N-[(4R)-4-hydroxyhex-5-enyl]carbamate
CID 162413576
benzyl N-[(2R,3S)-2,3-dihydroxypent-4-enyl]carbamate
CID 14701263
benzyl 4-(phenylmethoxycarbonylamino)hex-5-enoate
CID 142642454
[(2S)-2-(phenylmethoxycarbonylamino)but-3-enyl] acetate
CID 11076288
benzyl (2S)-2-(phenylmethoxycarbonylamino)but-3-enoate
CID 14780336
benzyl 1-phenylmethoxycarbonyloxybut-3-en-2-yl carbonate
CID 22891815
benzyl 2-(phenylmethoxycarbonylamino)but-3-enoate
CID 14780335
prop-2-enyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 11139956
benzyl N-(4-methylphenyl)sulfanylcarbamate
CID 176654610

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxybut-3-enyl]-(4-methylphenyl)-(phenylmethoxycarbonylamino)sulfanium?
The IUPAC name of [(2S)-2-hydroxybut-3-enyl]-(4-methylphenyl)-(phenylmethoxycarbonylamino)sulfanium (CID 102520591) is [(2S)-2-hydroxybut-3-enyl]-(4-methylphenyl)-(phenylmethoxycarbonylamino)sulfanium.
What is the SMILES notation for [(2S)-2-hydroxybut-3-enyl]-(4-methylphenyl)-(phenylmethoxycarbonylamino)sulfanium?
The canonical SMILES for [(2S)-2-hydroxybut-3-enyl]-(4-methylphenyl)-(phenylmethoxycarbonylamino)sulfanium is C=C[C@H](O)C[S+](NC(=O)OCc1ccccc1)c1ccc(C)cc1.
What is the InChIKey of [(2S)-2-hydroxybut-3-enyl]-(4-methylphenyl)-(phenylmethoxycarbonylamino)sulfanium?
The InChIKey is PXKQARMJNCQCSK-KEJDIYNNSA-O. The full InChI is InChI=1S/C19H21NO3S/c1-3-17(21)14-24(18-11-9-15(2)10-12-18)20-19(22)23-13-16-7-5-4-6-8-16/h3-12,17,21H,1,13-14H2,2H3/p+1/t17-,24?/m0/s1.
What are the key properties of [(2S)-2-hydroxybut-3-enyl]-(4-methylphenyl)-(phenylmethoxycarbonylamino)sulfanium?
[(2S)-2-hydroxybut-3-enyl]-(4-methylphenyl)-(phenylmethoxycarbonylamino)sulfanium has a molecular weight of 344.46 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxybut-3-enyl]-(4-methylphenyl)-(phenylmethoxycarbonylamino)sulfanium is sourced from PubChem (CID 102520591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).